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ASINEX-ZINC00001195

 MMsINC code: MMs00059232
Type: Ionized
Formula: C13H10ClN2O2-
SMILES:   Clc1cccc(Nc2ncccc2C(=O)[O-])c1C
InChI:   InChI=1/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.688 g/mol  logS: -3.18293  SlogP: 2.15052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176914  Sterimol/B1: 2.23525  Sterimol/B2: 2.63661  Sterimol/B3: 2.71568
  Sterimol/B4: 6.81395  Sterimol/L: 13.5942 
 
 Surface and Volume Properties
  Accessible surface: 446.172  Positive charged surface: 222.187  Negative charged surface: 223.985  Volume: 233
  Hydrophobic surface: 361.559  Hydrophilic surface: 84.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00059231
ASINEX-ZINC00001195